6UP1
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8CUL
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![BU of 8cul by Molmil](/molmil-images/mine/8cul) | Xray ray crystal structure of OXA-24/40 in complex with CR167 | Descriptor: | 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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6MA1
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![BU of 6ma1 by Molmil](/molmil-images/mine/6ma1) | Crystal structure of human O-GlcNAc transferase bound to a peptide from HCF-1 pro-repeat 2 (11-26) and inhibitor 4a | Descriptor: | Host Cell Factor 1 peptide, N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit | Authors: | Martin, S.E.S, Lazarus, M.B, Walker, S. | Deposit date: | 2018-08-25 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure-Based Evolution of Low Nanomolar O-GlcNAc Transferase Inhibitors. J. Am. Chem. Soc., 140, 2018
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7O2T
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![BU of 7o2t by Molmil](/molmil-images/mine/7o2t) | PqsR (MvfR) in complex with antagonist 61 | Descriptor: | 2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile, LysR family transcriptional regulator | Authors: | Emsley, J, Richardson, W. | Deposit date: | 2021-03-31 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | PqsR (MvfR) in complex with antagonist 61 To Be Published
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5BXO
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![BU of 5bxo by Molmil](/molmil-images/mine/5bxo) | Human Tankyrase-2 in Complex with Macrocyclised Extended Peptide cp4n2m3 | Descriptor: | 4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole), DIMETHYL SULFOXIDE, SULFATE ION, ... | Authors: | Xu, W, Fischer, G, Hyvonen, M, Itzhaki, L. | Deposit date: | 2015-06-09 | Release date: | 2016-06-29 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (1.334 Å) | Cite: | Macrocyclized Extended Peptides: Inhibiting the Substrate-Recognition Domain of Tankyrase. J.Am.Chem.Soc., 139, 2017
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7WA4
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![BU of 7wa4 by Molmil](/molmil-images/mine/7wa4) | Crystal structure of GIGANTEA in complex with LKP2 | Descriptor: | Adagio protein 2, FLAVIN MONONUCLEOTIDE, Protein GIGANTEA | Authors: | Pathak, D, Dahal, P, Kwon, E, Kim, D.Y. | Deposit date: | 2021-12-12 | Release date: | 2022-04-27 | Last modified: | 2022-05-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural analysis of the regulation of blue-light receptors by GIGANTEA. Cell Rep, 39, 2022
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8CUM
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![BU of 8cum by Molmil](/molmil-images/mine/8cum) | X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6d | Descriptor: | 3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, SULFATE ION | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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6URL
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![BU of 6url by Molmil](/molmil-images/mine/6url) | Barrier-to-autointegration factor soaked in isopropanol: 1 of 14 in MSCS set | Descriptor: | Barrier-to-autointegration factor, ETHANOL | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | Deposit date: | 2019-10-23 | Release date: | 2020-10-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor. Acta Crystallogr D Struct Biol, 76, 2020
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8CUQ
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![BU of 8cuq by Molmil](/molmil-images/mine/8cuq) | X-ray crystal structure of ADC-33 in complex with sulfonamidoboronic acid 6e | Descriptor: | 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid, Beta-lactamase | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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5BXU
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![BU of 5bxu by Molmil](/molmil-images/mine/5bxu) | Human Tankyrase-2 in Complex with Macrocyclised Extended Peptide cp4n4m5 | Descriptor: | 4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole), CHLORIDE ION, Tankyrase-2, ... | Authors: | Xu, W, Fischer, G, Hyvonen, M, Itzhaki, L. | Deposit date: | 2015-06-09 | Release date: | 2016-06-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Human Tankyrase-2 in Complex with Extended Stapled Peptide sp4n4m5 to be published
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6URR
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![BU of 6urr by Molmil](/molmil-images/mine/6urr) | Barrier-to-autointegration factor soaked in Dioxane: 1 of 14 in MSCS set | Descriptor: | Barrier-to-autointegration factor, ETHANOL | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | Deposit date: | 2019-10-24 | Release date: | 2020-10-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor. Acta Crystallogr D Struct Biol, 76, 2020
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7SZ9
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![BU of 7sz9 by Molmil](/molmil-images/mine/7sz9) | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabB, and C16:1-crypto Acyl Carrier Protein, AcpP | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 1, Acyl carrier protein, N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide, ... | Authors: | Mindrebo, J.T, Chen, A, Noel, J.P, Burkart, M.D. | Deposit date: | 2021-11-26 | Release date: | 2022-11-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mechanism-based cross-linking probes capture the Escherichia coli ketosynthase FabB in conformationally distinct catalytic states. Acta Crystallogr D Struct Biol, 78, 2022
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6PHJ
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8CUO
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![BU of 8cuo by Molmil](/molmil-images/mine/8cuo) | X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6e | Descriptor: | 3-({[(1R)-1-boronopropyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, SULFATE ION | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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6URV
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![BU of 6urv by Molmil](/molmil-images/mine/6urv) | Crystal structure of Yellow Fever Virus NS2B-NS3 protease domain | Descriptor: | NS2B, NS3 protease | Authors: | Noske, G.D, Gawriljuk, V.F.O, Fernandes, R.S, Oliva, G, Godoy, A.S. | Deposit date: | 2019-10-24 | Release date: | 2020-01-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural characterization and polymorphism analysis of the NS2B-NS3 protease from the 2017 Brazilian circulating strain of Yellow Fever virus. Biochim Biophys Acta Gen Subj, 1864, 2020
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6PHO
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8DCM
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![BU of 8dcm by Molmil](/molmil-images/mine/8dcm) | |
6MBV
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![BU of 6mbv by Molmil](/molmil-images/mine/6mbv) | |
6PHT
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![BU of 6pht by Molmil](/molmil-images/mine/6pht) | |
8CUP
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![BU of 8cup by Molmil](/molmil-images/mine/8cup) | X-ray crystal structure of ADC-33 in complex with sulfonamidoboronic acid 6d | Descriptor: | 3-[(4S)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid, Beta-lactamase | Authors: | Fernando, M.C, Wallar, B.J, Powers, R.A. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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6US9
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8CUR
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![BU of 8cur by Molmil](/molmil-images/mine/8cur) | Crystal structure of Cdk2 in complex with Cyclin A inhibitor 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid | Descriptor: | 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid, Cyclin-dependent kinase 2 | Authors: | Tripathi, S.M, Tambo, C.S, Kiss, G, Rubin, S.M. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Biolayer Interferometry Assay for Cyclin-Dependent Kinase-Cyclin Association Reveals Diverse Effects of Cdk2 Inhibitors on Cyclin Binding Kinetics. Acs Chem.Biol., 18, 2023
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6PID
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6VDB
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![BU of 6vdb by Molmil](/molmil-images/mine/6vdb) | SETD2 in complex with a H3-variant super-substrate peptide | Descriptor: | ALA-PRO-ARG-PHE-GLY-GLY-VAL-MET-ARG-PRO-ASN-ARG, Histone-lysine N-methyltransferase SETD2, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Beldar, S, Tempel, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Jeltsch, A, Min, J, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2019-12-24 | Release date: | 2020-01-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Sequence specificity analysis of the SETD2 protein lysine methyltransferase and discovery of a SETD2 super-substrate. Commun Biol, 3, 2020
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8Q6K
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![BU of 8q6k by Molmil](/molmil-images/mine/8q6k) | Human IgD Fab in complex with an orthosteric inhibitor of Phl p 7 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Human IgD Fab heavy chain, ... | Authors: | Davies, A.M, Vester, S.K, McDonnell, J.M. | Deposit date: | 2023-08-11 | Release date: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Expanding the Anti-Phl p 7 Antibody Toolkit: An Anti-Idiotype Nanobody Inhibitor. Antibodies, 12, 2023
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